phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate

C31H55N13O5 — CID 70684175

About phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate

phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (PubChem CID 70684175) has the molecular formula C31H55N13O5 and a molecular weight of 689.87 g/mol. Its IUPAC name is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
• PubChem CID: 70684175
• Molecular Formula: C31H55N13O5
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.44
• IUPAC Name: phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCN=C(N)N
• InChI: InChI=1S/C31H55N13O5/c1-20(2)25(28(48)43-23(14-10-18-41-31(36)37)26(46)38-15-7-4-8-16-39-29(32)33)44-27(47)22(13-9-17-40-30(34)35)42-19-24(45)49-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-23,25,42H,4,7-10,13-19H2,1-2H3,(H,38,46)(H,43,48)(H,44,47)(H4,32,33,39)(H4,34,35,40)(H4,36,37,41)/t22-,23-,25-/m0/s1
• InChIKey: GKXDIRCNTYEJGE-LSQMVHIFSA-N
• XLogP: -2.16
• TPSA: 318.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The IUPAC name of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate (CID 70684175) is phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate.

What is the SMILES notation for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The canonical SMILES for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCN=C(N)N.

What is the InChIKey of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

The InChIKey is GKXDIRCNTYEJGE-LSQMVHIFSA-N. The full InChI is InChI=1S/C31H55N13O5/c1-20(2)25(28(48)43-23(14-10-18-41-31(36)37)26(46)38-15-7-4-8-16-39-29(32)33)44-27(47)22(13-9-17-40-30(34)35)42-19-24(45)49-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-23,25,42H,4,7-10,13-19H2,1-2H3,(H,38,46)(H,43,48)(H,44,47)(H4,32,33,39)(H4,34,35,40)(H4,36,37,41)/t22-,23-,25-/m0/s1.

What are the key properties of phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate?

phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate has a molecular weight of 689.87 g/mol, XLogP of -2.16, 24 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate is sourced from PubChem (CID 70684175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).